- 期刊
丙烯醛醇理論研究(II)：異構物間能障和分子內氫鍵
Theoretical Study of Malonaldehyde (II): Conformational Barriers and Intramolecular Hydrogen Bonding
並列摘要
Density functional theory, B3LYP/6-31G** and B3LYP/6-311+G (2d,p) calculations have been carried out to investigate the transition states, the characteristic frequencies and energy barriers of the conformational processes of malon aldehyde (MA). We found twelve internal rotation transition states and one proton transfer planar transit ion state with C_(2v) point group In order to determine intramolecular hydrogen bonding strength, we applied the energy differences of various．optimized structures, and the localized hydro gen bonding analysis methods for this molecule. The calculated hydro gen bond energies are 52 and 76 kJ/mal for these two methods respectively.
延伸閱讀
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